Structural and electronic properties of zinc antimonide ZnSb

Abstract

The zinc antimonide ZnSb is one of the most materials which have been studied intensively in recent years, due to its importance in thermoelectric applications, and as well as its use as an electrode in rechargeable Li-ion batteries. For this reason, we were interested in studying its structural and electronic properties. These properties have been calculated using the density functional theory DFT within the full potential linearized augmented plane wave (FP-LAPW) method used with WIEN2k code. The Generalized Gradient Approximation and the Local Density Approximations were used to model the exchange–correlation potential which was applied to determine the structural properties as well as the total energy (E0), the bulk modulus (B) and its first pressure derivative (B’), at a minimum equilibrium volume (V0). We also used the Tran-Blaha modified Beck Johnson (TB-mBJ) method to determine the total and partial density of states TDOS and PDOS respectively, which depicted that the electrons of Sb-5p orbital have a dominant contribution at the top of the valence band near the Fermi level, and show the sharp peaks in the conduction band. The electronic band structure shows clearly semiconductor behavior, with an indirect gap of 0.59 eV. This last result is in good agreement with an experimental result of 0.61 eV.